N-cyclopropyl-5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 781907
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H22N6O/c1-25-12-15(11-22-25)13-27(18-6-7-18)21(28)19-10-17(23-24-19)14-26-9-8-16-4-2-3-5-20(16)26/h2-5,8-12,18H,6-7,13-14H2,1H3,(H,23,24)
• InChIKey: KRMFLIOTEINFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(indol-1-ylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-5-(1H-indol-1-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.53065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5459597
• LogD (pH = 7.4): 2.5429573
• Log P: 2.5460825
• 摩尔折射率: 119.4457 cm^3
• 极化性: 41.329826 Å^3
• 极化表面积: 71.74 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: 1
• Log P: 0.45
• LOG S: -2.31
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6