1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 794224
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C21H31N5O/c1-15-16(2)23-26(17(15)3)11-8-20(27)24-10-4-5-19(14-24)21-22-9-12-25(21)13-18-6-7-18/h9,12,18-19H,4-8,10-11,13-14H2,1-3H3
• InChIKey: GNAFGTMTQMQIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3659865
• LogD (pH = 7.4): 2.0065043
• Log P: 2.035322
• 摩尔折射率: 118.0198 cm^3
• 极化性: 40.60228 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6