N-cyclopropyl-1-ethyl-N-(1H-indol-5-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 416490
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)C(C)C
• InChI: InChI=1S/C21H26N4O/c1-4-25-20(12-19(23-25)14(2)3)21(26)24(17-6-7-17)13-15-5-8-18-16(11-15)9-10-22-18/h5,8-12,14,17,22H,4,6-7,13H2,1-3H3
• InChIKey: KGQMQDSSGWTHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-N-(1H-indol-5-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-N-(1H-indol-5-ylmethyl)-5-isopropylpyrazole-3-carboxamide
• 别名: N-cyclopropyl-1-ethyl-N-(1H-indol-5-ylmethyl)-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.408274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6395311
• LogD (pH = 7.4): 3.6395984
• Log P: 3.6395993
• 摩尔折射率: 115.1625 cm^3
• 极化性: 40.46528 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.74
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6