1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 639633
• 分子式: C27H25N5O4
• 平均质量: 483.5185
• 单一同位素质量: 483.19065431
• SMILES: n1(c(c(cn1)C(=O)NCCc1cc(OC)ccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H25N5O4/c1-34-20-4-2-3-17(13-20)9-11-28-26(33)21-15-30-32(25(21)18-5-6-18)27-29-12-10-22(31-27)19-7-8-23-24(14-19)36-16-35-23/h2-4,7-8,10,12-15,18H,5-6,9,11,16H2,1H3,(H,28,33)
• InChIKey: ZAJWBWBGEQDUQD-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-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(3-methoxyphenyl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(3-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487331
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.023752
• LogD (pH = 7.4): 4.023759
• Log P: 4.0237594
• 摩尔折射率: 133.7101 cm^3
• 极化性: 51.718533 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.62
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 7