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

• ChemBase编号: 358658
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(C(=O)CCn2cncc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCC1)CCn1cncc1
• InChI: InChI=1S/C19H29N7O/c1-23-17(14-24-8-2-3-9-24)21-22-19(23)16-4-11-26(12-5-16)18(27)6-10-25-13-7-20-15-25/h7,13,15-16H,2-6,8-12,14H2,1H3
• InChIKey: MWNHSHUWLITBQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6710753
• LogD (pH = 7.4): -0.8283478
• Log P: -0.60826063
• 摩尔折射率: 106.0244 cm^3
• 极化性: 39.6638 Å^3
• 极化表面积: 72.08 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: 0.21
• LOG S: -3.4
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6