3-(1-methyl-1H-pyrrol-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 769628
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H21N7O/c1-23-8-5-6-14(23)12-10-13(20-19-12)17(25)18-11-16-22-21-15-7-3-2-4-9-24(15)16/h5-6,8,10H,2-4,7,9,11H2,1H3,(H,18,25)(H,19,20)
• InChIKey: UBFJQIIAGUQHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.369824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70953226
• LogD (pH = 7.4): 0.70546144
• Log P: 0.7099832
• 摩尔折射率: 96.4405 cm^3
• 极化性: 36.08403 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 4