N-{1-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 865367
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(n(ncc1)C1CCN(Cc2c[nH]c3c2cccc3)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H29N5O/c29-23(17-5-1-2-6-17)26-22-9-12-25-28(22)19-10-13-27(14-11-19)16-18-15-24-21-8-4-3-7-20(18)21/h3-4,7-9,12,15,17,19,24H,1-2,5-6,10-11,13-14,16H2,(H,26,29)
• InChIKey: SMGXYVFAYKLJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(1H-indol-3-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.440174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.019197438
• LogD (pH = 7.4): 1.5858672
• Log P: 3.247082
• 摩尔折射率: 126.8291 cm^3
• 极化性: 45.232174 Å^3
• 极化表面积: 65.95 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -5.58
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5