N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 615067
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H23N5O/c1-4-14-13(8-18-19-14)15(22)17-9-16(5-6-16)10-21-12(3)7-11(2)20-21/h7-8H,4-6,9-10H2,1-3H3,(H,17,22)(H,18,19)
• InChIKey: PMTGGVDGCPOJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-ethyl-1H-pyrazole-4-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.669373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3088876
• LogD (pH = 7.4): 1.3118017
• Log P: 1.3120736
• 摩尔折射率: 97.495 cm^3
• 极化性: 31.998152 Å^3
• 极化表面积: 75.6 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: 1.91
• LOG S: -3.03
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6