1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 662086
• 分子式: C16H22N10O
• 平均质量: 370.41228
• 单一同位素质量: 370.19780537
• SMILES: c1(n(c(nn1)C1CN(C(=O)CCn2nnnc2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)CCn1cnnn1
• InChI: InChI=1S/C16H22N10O/c1-23-14(11-25-8-3-6-18-25)19-20-16(23)13-4-2-7-24(10-13)15(27)5-9-26-12-17-21-22-26/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3
• InChIKey: QEVNONCFKHEKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3732382
• LogD (pH = 7.4): -1.372958
• Log P: -1.3729544
• 摩尔折射率: 122.9278 cm^3
• 极化性: 36.178474 Å^3
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.6
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 6