N-cyclopropyl-1-ethyl-3-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 654680
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)C(C)C
• InChI: InChI=1S/C19H29N5O/c1-7-24-18(10-17(21-24)12(2)3)19(25)23(15-8-9-15)11-16-13(4)20-22(6)14(16)5/h10,12,15H,7-9,11H2,1-6H3
• InChIKey: GKLHLDPEGYMWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-ethyl-3-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-2-ethyl-5-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclopropyl-1-ethyl-3-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2974896
• LogD (pH = 7.4): 2.2996018
• Log P: 2.299629
• 摩尔折射率: 122.7206 cm^3
• 极化性: 37.350327 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.07
• LOG S: -2.62
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6