N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 411238
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H21N5O3/c1-24(10-16-12-5-3-2-4-6-13(12)22-23-16)19(27)11-7-8-14-15(9-11)21-18(26)17(25)20-14/h7-9H,2-6,10H2,1H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: RTEQVZORWZJZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.029631
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7005202
• LogD (pH = 7.4): 1.6996759
• Log P: 1.7006444
• 摩尔折射率: 103.6995 cm^3
• 极化性: 36.971222 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.64
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3