3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]propanamide

• ChemBase编号: 772723
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1c(n[nH]c1CCC(=O)N[C@@H]1[C@H](NC2Cc3c(C2)cccc3)CC1)Cl
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1Cc2c(C1)cccc2)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H22ClN5O/c19-18-22-16(23-24-18)7-8-17(25)21-15-6-5-14(15)20-13-9-11-3-1-2-4-12(11)10-13/h1-4,13-15,20H,5-10H2,(H,21,25)(H,22,23,24)/t14-,15+/m1/s1
• InChIKey: URTJOAWQDBZJRJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S,2R)-2-[(2,3-dihydro-1H-inden-2-yl)amino]cyclobutyl]propanamide
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]propanamide
• 别名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S*,2R*)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]propanamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.9925885
• LogD (pH = 7.4): 0.23589277
• Log P: 1.0213984
• 摩尔折射率: 98.4242 cm^3
• 极化性: 37.414276 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.330509
• 质子受体: 4

Provided by Chembridge

• 质子供体: 3
• Log P: 1.5
• LOG S: -3.1
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4