N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 724406
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3c(OCO3)cc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-3-8-22-13(2)16(10-20-22)19(23)21(15-5-6-15)11-14-4-7-17-18(9-14)25-12-24-17/h4,7,9-10,15H,3,5-6,8,11-12H2,1-2H3
• InChIKey: AIPNUWVQZPOPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5912173
• LogD (pH = 7.4): 2.5912604
• Log P: 2.5912611
• 摩尔折射率: 105.8462 cm^3
• 极化性: 35.891945 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.97
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6