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

• ChemBase编号: 330059
• 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)n(nc(c1)C(C)C)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N(C1CC1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)15-9-16(21(3)20-15)19(23)22(14-5-6-14)10-13-4-7-17-18(8-13)25-11-24-17/h4,7-9,12,14H,5-6,10-11H2,1-3H3
• InChIKey: IAZIXEPYPFDOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.80719
• LogD (pH = 7.4): 2.807262
• Log P: 2.807263
• 摩尔折射率: 105.0943 cm^3
• 极化性: 35.891273 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.54
• LOG S: -3.86
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5