3-cyclopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 491344
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)C1CC1)CC1CCCO1
• InChI: InChI=1S/C21H34N4O3/c1-27-12-10-24-8-6-16(7-9-24)14-25(15-18-3-2-11-28-18)21(26)20-13-19(22-23-20)17-4-5-17/h13,16-18H,2-12,14-15H2,1H3,(H,22,23)
• InChIKey: BLQIVBPSXWRBFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.741551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8399203
• LogD (pH = 7.4): -0.17704822
• Log P: 0.9630987
• 摩尔折射率: 110.0527 cm^3
• 极化性: 41.9468 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.43
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 8