1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 511256
• 分子式: C29H32N6O3
• 平均质量: 512.60278
• 单一同位素质量: 512.25358891
• SMILES: n1(c(c(cn1)C(=O)NCC1CCN(CC1)CCOC)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C29H32N6O3/c1-37-16-14-34-12-10-20(11-13-34)17-30-28(36)24-19-32-35(27(24)25-7-4-15-38-25)29-31-18-22-9-8-21-5-2-3-6-23(21)26(22)33-29/h2-7,15,18-20H,8-14,16-17H2,1H3,(H,30,36)
• InChIKey: VTRLRYAJIASPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(furan-2-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-(2-furyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396837
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37760836
• LogD (pH = 7.4): 1.9935423
• Log P: 3.5527534
• 摩尔折射率: 146.7667 cm^3
• 极化性: 57.43401 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.28
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7