1-methyl-3-(thiophen-2-yl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 428646
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NC(c1n2c(nn1)CCNCC2)C
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C17H21N7OS/c1-11(16-21-20-15-5-6-18-7-8-24(15)16)19-17(25)13-10-12(22-23(13)2)14-4-3-9-26-14/h3-4,9-11,18H,5-8H2,1-2H3,(H,19,25)
• InChIKey: JNJMSVVTONNJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(thiophen-2-yl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(thiophen-2-yl)-N-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-(2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 38.591404 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.573607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6153808
• LogD (pH = 7.4): -1.1303469
• Log P: 0.41380835
• 摩尔折射率: 112.2747 cm^3

Provided by Chembridge

• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.01