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

• ChemBase编号: 769625
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C17H25N7O/c18-6-3-16(25)23-8-4-13(5-9-23)17-21-20-15(24(17)14-1-2-14)11-22-10-7-19-12-22/h7,10,12-14H,1-6,8-9,11,18H2
• InChIKey: YERNZSJKUOLYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: (3-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.823628
• LogD (pH = 7.4): -3.136145
• Log P: -1.3641219
• 摩尔折射率: 95.6253 cm^3
• 极化性: 35.91485 Å^3
• 极化表面积: 94.86 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: 1
• Log P: -1.24
• LOG S: -1.96
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6