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

• ChemBase编号: 631829
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCn1nnnc1C
• InChI: InChI=1S/C17H25N7O/c1-13-19-20-21-24(13)10-6-16(25)22-8-4-15(5-9-22)17-18-7-11-23(17)12-14-2-3-14/h7,11,14-15H,2-6,8-10,12H2,1H3
• InChIKey: GZUIFSAXRSCFTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5706205
• LogD (pH = 7.4): 0.079214714
• Log P: 0.10973222
• 摩尔折射率: 106.4053 cm^3
• 极化性: 35.3769 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6