5-(1H-indol-1-ylmethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 498144
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C)C
• InChI: InChI=1S/C20H21N5OS/c1-13-12-27-19(21-13)14(2)24(3)20(26)17-10-16(22-23-17)11-25-9-8-15-6-4-5-7-18(15)25/h4-10,12,14H,11H2,1-3H3,(H,22,23)
• InChIKey: DWHWOAQXWDYAIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.540006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0845835
• LogD (pH = 7.4): 3.081692
• Log P: 3.0847516
• 摩尔折射率: 106.9519 cm^3
• 极化性: 41.181034 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.91
• LOG S: -5.83
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5