1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 791739
• 分子式: C24H21N5O4
• 平均质量: 443.45464
• 单一同位素质量: 443.15935418
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)Cc1ccco1
• InChI: InChI=1S/C24H21N5O4/c1-28(13-17-3-2-10-31-17)23(30)18-12-26-29(22(18)15-4-5-15)24-25-9-8-19(27-24)16-6-7-20-21(11-16)33-14-32-20/h2-3,6-12,15H,4-5,13-14H2,1H3
• InChIKey: ZHVSSSOKOPJDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(furan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(2-furylmethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.176685
• LogD (pH = 7.4): 3.1766918
• Log P: 3.176692
• 摩尔折射率: 119.7795 cm^3
• 极化性: 46.07856 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.32
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6