1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 701562
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C(=O)N2CCC(c3n4c(nn3)CCCCC4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H30N6O/c1-3-10-25-14-17(15(2)23-25)20(27)24-12-8-16(9-13-24)19-22-21-18-7-5-4-6-11-26(18)19/h14,16H,3-13H2,1-2H3
• InChIKey: MSBMWMKKXCJLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4858882
• LogD (pH = 7.4): 1.4865171
• Log P: 1.4865252
• 摩尔折射率: 118.5399 cm^3
• 极化性: 39.52691 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4