N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]pyridazine-3-carboxamide

• ChemBase编号: 472420
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CCCO)CCC)c1nnccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cccnn1)CCCO
• InChI: InChI=1S/C15H24N4O2/c1-2-5-12-10-19(8-4-9-20)11-14(12)17-15(21)13-6-3-7-16-18-13/h3,6-7,12,14,20H,2,4-5,8-11H2,1H3,(H,17,21)/t12-,14-/m0/s1
• InChIKey: RHEZWIKPSPCXBF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]pyridazine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(3-hydroxypropyl)-4-propylpyrrolidin-3-yl]pyridazine-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-propyl-3-pyrrolidinyl]-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.676643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.92094
• LogD (pH = 7.4): -1.1670264
• Log P: -0.058864873
• 摩尔折射率: 82.7293 cm^3
• 极化性: 31.231688 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.19
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7