N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 722825
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C21H22N6O/c1-26(12-16-10-18(24-22-16)14-6-7-14)21(28)19-11-17(23-25-19)13-27-9-8-15-4-2-3-5-20(15)27/h2-5,8-11,14H,6-7,12-13H2,1H3,(H,22,24)(H,23,25)
• InChIKey: ROMDGJKKIYCWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.560724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6614833
• LogD (pH = 7.4): 2.658727
• Log P: 2.6616445
• 摩尔折射率: 108.8394 cm^3
• 极化性: 41.331356 Å^3
• 极化表面积: 82.6 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.03
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 6