N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 338059
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c26-17-5-3-9-24(14-17)11-8-21-20(27)18-12-16(22-23-18)13-25-10-7-15-4-1-2-6-19(15)25/h1-2,4,6-7,10,12,17,26H,3,5,8-9,11,13-14H2,(H,21,27)(H,22,23)
• InChIKey: XFMHITCPYZRVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.697384
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.595112
• LogD (pH = 7.4): 1.0726187
• Log P: 1.2924973
• 摩尔折射率: 105.3444 cm^3
• 极化性: 40.84052 Å^3
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.37
• LOG S: -4.27
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 6