N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 501608
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)c1cc2n(nnn2)cc1)C
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C16H21N7O/c1-10(2)23-12(4)14(11(3)18-23)9-21(5)16(24)13-6-7-22-15(8-13)17-19-20-22/h6-8,10H,9H2,1-5H3
• InChIKey: CMRJXUJWTGWVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyltetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3557583
• LogD (pH = 7.4): 1.3575498
• Log P: 1.3575727
• 摩尔折射率: 115.4472 cm^3
• 极化性: 33.46021 Å^3
• 极化表面积: 81.21 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -2.95
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4