N-(1-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 704172
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H29N5O2/c1-16-19-4-2-3-5-20(19)25-21(16)14-27-11-7-18(8-12-27)28-22(6-10-24-28)26-23(29)17-9-13-30-15-17/h2-6,10,17-18,25H,7-9,11-15H2,1H3,(H,26,29)
• InChIKey: HWIIMKYATPZISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[(3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7817938
• LogD (pH = 7.4): 0.95754683
• Log P: 2.1439157
• 摩尔折射率: 129.1423 cm^3
• 极化性: 45.831657 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -4.95
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5